N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide

C9H11BrN2OS3 — CID 146142404

IUPACN-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide
SMILESCc1sc(NC(=O)C2CSCCS2)nc1Br
InChIInChI=1S/C9H11BrN2OS3/c1-5-7(10)11-9(16-5)12-8(13)6-4-14-2-3-15-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyJRBNMCYOJSCYSQ-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.00
Rot. Bonds2

About N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide

N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide (PubChem CID 146142404) has the molecular formula C9H11BrN2OS3 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide
PubChem CID146142404
Molecular FormulaC9H11BrN2OS3
Molecular Weight339.31 g/mol
Exact Mass337.92
IUPAC NameN-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide
SMILESCc1sc(NC(=O)C2CSCCS2)nc1Br
InChIInChI=1S/C9H11BrN2OS3/c1-5-7(10)11-9(16-5)12-8(13)6-4-14-2-3-15-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyJRBNMCYOJSCYSQ-UHFFFAOYSA-N
XLogP3.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide (CID 146142404) is N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide is Cc1sc(NC(=O)C2CSCCS2)nc1Br.
What is the InChIKey of N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide?
The InChIKey is JRBNMCYOJSCYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS3/c1-5-7(10)11-9(16-5)12-8(13)6-4-14-2-3-15-6/h6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide?
N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 146142404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).